Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature
出版年份 2021 全文链接
标题
Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature
作者
关键词
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出版物
Nature Communications
Volume 12, Issue 1, Pages -
出版商
Springer Science and Business Media LLC
发表日期
2021-01-19
DOI
10.1038/s41467-020-20212-1
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Machine Learning for Molecular Simulation
- (2020) Frank Noé et al. Annual Review of Physical Chemistry
- Ensemble learning of coarse-grained molecular dynamics force fields with a kernel approach
- (2020) Jiang Wang et al. JOURNAL OF CHEMICAL PHYSICS
- Exploring chemical compound space with quantum-based machine learning
- (2020) O. Anatole von Lilienfeld et al. Nature Reviews Chemistry
- Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fields
- (2020) Huziel E. Sauceda et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum chemical accuracy from density functional approximations via machine learning
- (2020) Mihail Bogojeski et al. Nature Communications
- Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene
- (2019) Yair Litman et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Impact of nuclear quantum effects on the structural inhomogeneity of liquid water
- (2019) Arian Berger et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces
- (2019) Huziel E. Sauceda et al. JOURNAL OF CHEMICAL PHYSICS
- sGDML: Constructing accurate and data efficient molecular force fields using machine learning
- (2019) Stefan Chmiela et al. COMPUTER PHYSICS COMMUNICATIONS
- n → π* Interaction Promoted Charge Carrier Transfer between Helical SWNTs and a 4-(1-Pyrenyl)phenyl Group
- (2019) Yan-Ling Zhao et al. Journal of Physical Chemistry C
- Nuclear Quantum Effects in Hydrophobic Nanoconfinement
- (2019) Buddha Ratna Shrestha et al. Journal of Physical Chemistry Letters
- Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H 2 O and D 2 O
- (2019) Timothy Clark et al. CHEMPHYSCHEM
- Ring polymer molecular dynamics and active learning of moment tensor potential for gas-phase barrierless reactions: Application to S + H2
- (2019) Ivan S. Novikov et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions
- (2019) Martin Stöhr et al. Science Advances
- Quantum tunneling of thermal protons through pristine graphene
- (2018) Igor Poltavsky et al. JOURNAL OF CHEMICAL PHYSICS
- SchNet – A deep learning architecture for molecules and materials
- (2018) K. T. Schütt et al. JOURNAL OF CHEMICAL PHYSICS
- Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
- (2018) Daniel G. A. Smith et al. Journal of Chemical Theory and Computation
- Nuclear quantum effect with pure anharmonicity and the anomalous thermal expansion of silicon
- (2018) D. S. Kim et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Nuclear quantum effects enter the mainstream
- (2018) Thomas E. Markland et al. Nature Reviews Chemistry
- Converged Colored Noise Path Integral Molecular Dynamics Study of the Zundel Cation Down to Ultralow Temperatures at Coupled Cluster Accuracy
- (2018) Christoph Schran et al. Journal of Chemical Theory and Computation
- Towards exact molecular dynamics simulations with machine-learned force fields
- (2018) Stefan Chmiela et al. Nature Communications
- Electronic and steric control of n→π* interactions: stabilization of the α‐helix conformation without a hydrogen bond
- (2018) Nicole A. Wenzell et al. CHEMBIOCHEM
- i-PI 2.0: A universal force engine for advanced molecular simulations
- (2018) Venkat Kapil et al. COMPUTER PHYSICS COMMUNICATIONS
- Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius
- (2018) Dmitry V. Fedorov et al. PHYSICAL REVIEW LETTERS
- A DNA methylation reader complex that enhances gene transcription
- (2018) C. Jake Harris et al. SCIENCE
- Proton Network Flexibility Enables Robustness and Large Electric Fields in the Ketosteroid Isomerase Active Site
- (2017) Lu Wang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- The influence of vibrations of polyatomic molecules on dipole moment and static dipole polarizability: theoretical study
- (2017) Alexander S Sharipov et al. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
- Machine learning molecular dynamics for the simulation of infrared spectra
- (2017) Michael Gastegger et al. Chemical Science
- Reciprocal carbonyl–carbonyl interactions in small molecules and proteins
- (2017) Abdur Rahim et al. Nature Communications
- Bypassing the Kohn-Sham equations with machine learning
- (2017) Felix Brockherde et al. Nature Communications
- Software update: the ORCA program system, version 4.0
- (2017) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- Machine learning of accurate energy-conserving molecular force fields
- (2017) Stefan Chmiela et al. Science Advances
- Direct Spectroscopic Evidence for an n→π* Interaction
- (2016) Santosh K. Singh et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
- (2016) Michele Ceriotti et al. CHEMICAL REVIEWS
- Perspective: Machine learning potentials for atomistic simulations
- (2016) Jörg Behler JOURNAL OF CHEMICAL PHYSICS
- Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs
- (2016) Wei Fang et al. Journal of Physical Chemistry Letters
- Gaussian approximation potentials: A brief tutorial introduction
- (2015) Albert P. Bartók et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects
- (2015) Mariana Rossi et al. Journal of Physical Chemistry Letters
- Learning scheme to predict atomic forces and accelerate materials simulations
- (2015) V. Botu et al. PHYSICAL REVIEW B
- Origin of the highly anisotropic thermal expansion of the semiconducting ZnSb and relations with its thermoelectric applications
- (2015) P. Hermet et al. RSC Advances
- Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
- (2014) Trent M. Parker et al. JOURNAL OF CHEMICAL PHYSICS
- Long-range correlation energy calculated from coupled atomic response functions
- (2014) Alberto Ambrosetti et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site
- (2014) Lu Wang et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Structure of the Benzene Dimer-Governed by Dynamics
- (2013) Melanie Schnell et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- n→π* Interactions of Amides and Thioamides: Implications for Protein Stability
- (2013) Robert W. Newberry et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Good vibrations in enzyme-catalysed reactions
- (2012) Sam Hay et al. Nature Chemistry
- Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
- (2012) Matthias Rupp et al. PHYSICAL REVIEW LETTERS
- Unveiling the Shape of Aspirin in the Gas Phase
- (2011) Carlos Cabezas et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Ann→π* Interaction in Aspirin: Implications for Structure and Reactivity
- (2011) Amit Choudhary et al. JOURNAL OF ORGANIC CHEMISTRY
- Structural and zero-point vibrational effects on the electric dipole moments and static dipole polarizabilities of sodium clusters
- (2011) Andrés Aguado et al. PHYSICAL REVIEW B
- Quantum nature of the hydrogen bond
- (2011) X.-Z. Li et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Scaling forces to asteroid surfaces: The role of cohesion
- (2010) D.J. Scheeres et al. ICARUS
- n→ π* Interaction andn)(π Pauli Repulsion Are Antagonistic for Protein Stability
- (2010) Charles E. Jakobsche et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Enol Tautomers of Watson−Crick Base Pair Models Are Metastable Because of Nuclear Quantum Effects
- (2010) Alejandro Pérez et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- n→π* interactions in proteins
- (2010) Gail J Bartlett et al. Nature Chemical Biology
- Ab initio molecular simulations with numeric atom-centered orbitals
- (2009) Volker Blum et al. COMPUTER PHYSICS COMMUNICATIONS
- Competing quantum effects in the dynamics of a flexible water model
- (2009) Scott Habershon et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
- (2009) Alexandre Tkatchenko et al. PHYSICAL REVIEW LETTERS
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